2-[1-(2-methoxy-2-methylpropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid

C15H20N2O3S — CID 104763095

IUPAC2-[1-(2-methoxy-2-methylpropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid
SMILESCOC(C)(C)Cn1c(SCC(=O)O)nc2ccc(C)cc21
InChIInChI=1S/C15H20N2O3S/c1-10-5-6-11-12(7-10)17(9-15(2,3)20-4)14(16-11)21-8-13(18)19/h5-7H,8-9H2,1-4H3,(H,18,19)
InChIKeyUMGUWYBXYUCWMW-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.95
Rot. Bonds6

About 2-[1-(2-methoxy-2-methylpropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid

2-[1-(2-methoxy-2-methylpropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid (PubChem CID 104763095) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[1-(2-methoxy-2-methylpropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-methoxy-2-methylpropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid
PubChem CID104763095
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[1-(2-methoxy-2-methylpropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid
SMILESCOC(C)(C)Cn1c(SCC(=O)O)nc2ccc(C)cc21
InChIInChI=1S/C15H20N2O3S/c1-10-5-6-11-12(7-10)17(9-15(2,3)20-4)14(16-11)21-8-13(18)19/h5-7H,8-9H2,1-4H3,(H,18,19)
InChIKeyUMGUWYBXYUCWMW-UHFFFAOYSA-N
XLogP2.95
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-chloro-1-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763111
2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 64599412
2-[6-bromo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 65347347
2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 61294074
2-(2,6-dimethylbenzimidazol-1-yl)acetic acid
CID 84777822
2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115407781
2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 43661232
2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43670376
1-(2-methoxy-2-methylpropyl)-5-methylbenzimidazol-2-amine
CID 104763156
2-[[4-(2-methoxy-2-methylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113450472
2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763079
2-[[5-ethyl-4-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104762961

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxy-2-methylpropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-methoxy-2-methylpropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid (CID 104763095) is 2-[1-(2-methoxy-2-methylpropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-methoxy-2-methylpropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-methoxy-2-methylpropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid is COC(C)(C)Cn1c(SCC(=O)O)nc2ccc(C)cc21.
What is the InChIKey of 2-[1-(2-methoxy-2-methylpropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is UMGUWYBXYUCWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10-5-6-11-12(7-10)17(9-15(2,3)20-4)14(16-11)21-8-13(18)19/h5-7H,8-9H2,1-4H3,(H,18,19).
What are the key properties of 2-[1-(2-methoxy-2-methylpropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid?
2-[1-(2-methoxy-2-methylpropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 308.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxy-2-methylpropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 104763095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).